Journal of Applied Crystallography

Volume 38, Part 4 (August 2005)

computer programs

J. Appl. Cryst. (2005). 38, 694-696 [ doi:10.1107/S0021889805016754 ]

GRX: a program to search the CSD for functional group exchanges

J. van de Streek and S. Motherwell

Abstract: In order to establish the effect of exchanging one functional group by another on the crystal structure, one would like to be able to search the Cambridge Structural Database for all pairs of crystal structures where this substitution has been made. A program called GRX (group exchange) was written for that purpose.

Keywords: functional group; isostructure; Cambridge Structural Database, CSD; computer programs.